LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
atom_style              atomic
units                   metal
boundary                p p p
atom_modify             sort 0 0.0

lattice                 sc 1.0
Lattice spacing in x,y,z = 1 1 1
region                  box block 0 10 0 10 0 10
create_box              1 box
Created orthogonal box = (0 0 0) to (10 10 10)
  1 by 1 by 1 MPI processor grid
create_atoms            1 region box
Created 1000 atoms
  using lattice units in orthogonal box = (0 0 0) to (10 10 10)
  create_atoms CPU = 0.000 seconds

variable                l equal 47.6
change_box              all x final 0 $l y final 0 $l z final 0 $l remap
change_box              all x final 0 47.6 y final 0 $l z final 0 $l remap
change_box              all x final 0 47.6 y final 0 47.6 z final 0 $l remap
change_box              all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
Changing box ...
  orthogonal box = (0 0 0) to (47.6 10 10)
  orthogonal box = (0 0 0) to (47.6 47.6 10)
  orthogonal box = (0 0 0) to (47.6 47.6 47.6)
region                  world block INF INF  INF INF  INF INF

### interactions
pair_style              hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0
ACE version: 2023.11.25
Recursive evaluator is used
pair_coeff              * * pace potential_files/c_ace.yace C
Loading potential_files/c_ace.yace
Total number of basis functions
	C: 20 (r=1) 455 (r>1)
Mapping LAMMPS atom type #1(C) -> ACE species type #0
pair_coeff              * * dispersion/d3 C

mass                    1 12.011000
velocity                all create 200 1234

compute                 c1 all pair pace
compute                 c2 all pair dispersion/d3

# calculate the e/atom for each pair style individually
variable                Upace equal c_c1/atoms
variable                Ud3 equal c_c2/atoms

### run
timestep                0.001
fix                     1 all nvt temp 200.0 200.0 0.01
thermo_style            custom step temp pe press etotal v_Upace v_Ud3
thermo                  10
run                     100
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18
  ghost atom cutoff = 18
  binsize = 9, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair pace, perpetual
      attributes: full, newton on, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair dispersion/d3, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.225 | 4.225 | 4.225 Mbytes
   Step          Temp          PotEng         Press          TotEng        v_Upace         v_Ud3     
         0   200           -269.22784     -10163.81      -243.40166     -0.2577066     -0.011521241  
        10   198.05578     -268.91992     -10128.61      -243.34481     -0.25738487    -0.01153505   
        20   199.85092     -268.05146     -10018.116     -242.24454     -0.25647561    -0.011575851  
        30   201.10902     -266.77119     -9847.2946     -240.80181     -0.2551274     -0.011643795  
        40   195.0686      -265.42225     -9641.6992     -240.23287     -0.25368339    -0.011738855  
        50   197.63706     -264.51951     -9390.1455     -238.99847     -0.25265765    -0.011861864  
        60   205.01072     -264.86268     -9107.4427     -238.38947     -0.25284579    -0.012016888  
        70   217.51797     -267.50863     -8890.9916     -239.42034     -0.25529813    -0.012210496  
        80   244.30754     -273.91051     -8806.154      -242.36286     -0.26145652    -0.01245399   
        90   296.72041     -287.2518      -8913.8963     -248.93603     -0.27448382    -0.012767981  
       100   404.07337     -315.6103      -9266.1292     -263.43195     -0.3024416     -0.013168694  
Loop time of 4.52709 on 1 procs for 100 steps with 1000 atoms

Performance: 1.909 ns/day, 12.575 hours/ns, 22.089 timesteps/s, 22.089 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5223     | 4.5223     | 4.5223     |   0.0 | 99.89
Neigh   | 0.0023631  | 0.0023631  | 0.0023631  |   0.0 |  0.05
Comm    | 0.00088624 | 0.00088624 | 0.00088624 |   0.0 |  0.02
Output  | 0.00027759 | 0.00027759 | 0.00027759 |   0.0 |  0.01
Modify  | 0.0010211  | 0.0010211  | 0.0010211  |   0.0 |  0.02
Other   |            | 0.0002737  |            |       |  0.01

Nlocal:           1000 ave        1000 max        1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3913 ave        3913 max        3913 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         116409 ave      116409 max      116409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        17748 ave       17748 max       17748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116409
Ave neighs/atom = 116.409
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:04
